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- W3100638071 abstract "We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials, including challenging systems such as biomolecules. The methodology combines well-controlled accuracy, low computational cost, and natural low-communication parallelism. This combination addresses substantial shortcomings of linear scaling electronic structure theory, in particular with respect to quantum-based molecular dynamics simulations." @default.
- W3100638071 created "2020-11-23" @default.
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- W3100638071 date "2016-06-15" @default.
- W3100638071 modified "2023-10-04" @default.
- W3100638071 title "Graph-based linear scaling electronic structure theory" @default.
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- W3100638071 doi "https://doi.org/10.1063/1.4952650" @default.
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